Tuned long-range corrected density functional theory method for evaluating the second hyperpolarizabilities of open-shell singlet metal-metal bonded systems

H. Fukui, Y. Inoue, R. Kishi, Y. Shigeta, M. Nakano, B. Champagne

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    Abstract

    The range separating parameter (μ) in the long-range corrected spin-unrestricted BLYP (LC-UBLYP) method is tuned so as to reproduce the second hyperpolarizabilities (γ) of several open-shell singlet metal-metal bonded systems calculated using the strongly electron-correlated spin-unrestricted coupled cluster singles, doubles and perturbative triples [UCCSD(T)] method. For these systems, μ values ranging between 0.7 and 0.9 bohr provide a reliable description of the bond length dependence of γ in the bond length region where γ is enhanced by the contribution of dσ electrons with an intermediate open-shell character.
    Original languageEnglish
    Pages (from-to)60-64
    Number of pages5
    JournalChemical Physics Letters
    Volume523
    DOIs
    Publication statusPublished - 27 Jan 2012

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